Information card for entry 4349754

Structure parameters

• Formula: C24 H24 Cl2 Fe N10 O9
• Calculated formula: C24 H22 Cl2 Fe N10 O9
• SMILES: [Fe]1234([n]5[nH]ccc5c5[n]1c(n1[n]2c(cc1)C)ccc5)[n]1[nH]ccc1c1[n]3c(n2[n]4c(cc2)C)ccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O
• Title of publication: A probe of steric ligand substituent effects on the spin crossover of Fe(ii) complexes
• Authors of publication: Bartual-Murgui, C.; Vela, S.; Darawsheh, M.; Diego, R.; Teat, S. J.; Roubeau, O.; Aromí, G.
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 8
• Pages of publication: 1374
• a: 11.916 ± 0.006 Å
• b: 11.884 ± 0.006 Å
• c: 19.902 ± 0.015 Å
• α: 90°
• β: 98.552 ± 0.013°
• γ: 90°
• Cell volume: 2787 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1474
• Residual factor for significantly intense reflections: 0.138
• Weighted residual factors for significantly intense reflections: 0.3254
• Weighted residual factors for all reflections included in the refinement: 0.3337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No